CID 938222

112579-43-8

Structural Information

Molecular Formula
C10H10O4
SMILES
CC1=C(OC2=C1C(=O)CCC2)C(=O)O
InChI
InChI=1S/C10H10O4/c1-5-8-6(11)3-2-4-7(8)14-9(5)10(12)13/h2-4H2,1H3,(H,12,13)
InChIKey
ZPTMWVDSVJOEEB-UHFFFAOYSA-N
Compound name
3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

21
Patents

194.0579 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.065176 137.2
[M+Na]+ 217.047118 146.1
[M-H]- 193.050624 141.6
[M+NH4]+ 212.091723 157.9
[M+K]+ 233.021058 145.1
[M+H-H2O]+ 177.055160 133.0
[M+HCOO]- 239.056101 157.0
[M+CH3COO]- 253.071751 180.8
[M+Na-2H]- 215.032566 141.2
[M]+ 194.05735142 137.9
[M]- 194.05844858 137.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe